1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate

C15H27NO5 — CID 118266692

IUPAC1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate
SMILESCCCCO[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C15H27NO5/c1-6-7-10-20-11-8-9-16(12(11)13(17)19-5)14(18)21-15(2,3)4/h11-12H,6-10H2,1-5H3/t11-,12+/m1/s1
InChIKeyMUXIZAQYQOSQFW-NEPJUHHUSA-N
MW301.38 g/mol
LogP2.35
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate (PubChem CID 118266692) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate
PubChem CID118266692
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate
SMILESCCCCO[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C15H27NO5/c1-6-7-10-20-11-8-9-16(12(11)13(17)19-5)14(18)21-15(2,3)4/h11-12H,6-10H2,1-5H3/t11-,12+/m1/s1
InChIKeyMUXIZAQYQOSQFW-NEPJUHHUSA-N
XLogP2.35
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,3R)-3-[(3R)-3-ethyl-6-oxohexoxy]pyrrolidine-1,2-dicarboxylate
CID 166855734
tert-butyl 2-butoxypyrrolidine-1-carboxylate
CID 90863874
1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride
CID 138115054
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate
CID 139572753
1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 159074162
3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324543
1-O,4-O-ditert-butyl 2-O-methyl (2R,3S)-3-[(cyclopropylamino)methyl]piperazine-1,2,4-tricarboxylate
CID 118359707
1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate
CID 174297220
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate
CID 143352931
1-O-tert-butyl 2-O-methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 143106522

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate (CID 118266692) is 1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate is CCCCO[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate?
The InChIKey is MUXIZAQYQOSQFW-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H27NO5/c1-6-7-10-20-11-8-9-16(12(11)13(17)19-5)14(18)21-15(2,3)4/h11-12H,6-10H2,1-5H3/t11-,12+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate has a molecular weight of 301.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 118266692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).